Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197051

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1197051
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['C', 'N', 'O']
  • Chemical System: C-N-O
  • Density: 1.5048276757967343
  • Atomic Density: 0.06291251870115831
  • Unit Cell Volume: 635.8035066121672
  • Molar Volume: 9.572245531300153
  • Full Formula: C8 N16 O16
  • Reduced Formula: C(NO)2
  • Formula Anonymous: AB2C2
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -283.48488423000003
  • Final energy per atom: -7.087122105750001
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.